(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one

C16H26O3 — CID 90681905

IUPAC(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESC[C@H]1C(=O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
InChIInChI=1S/C16H26O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11H,6-10H2,1-5H3/t11-,14+,15+/m0/s1
InChIKeyKHZUPGGCSGIZNH-NILFDRSVSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds

About (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 90681905) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID90681905
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESC[C@H]1C(=O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
InChIInChI=1S/C16H26O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11H,6-10H2,1-5H3/t11-,14+,15+/m0/s1
InChIKeyKHZUPGGCSGIZNH-NILFDRSVSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one (CID 90681905) is (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one is C[C@H]1C(=O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3.
What is the InChIKey of (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is KHZUPGGCSGIZNH-NILFDRSVSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11H,6-10H2,1-5H3/t11-,14+,15+/m0/s1.
What are the key properties of (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 90681905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).